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Author(s):   Qu, Z.W.; Dong, F.; Zhang, Q.Y.; Kong, F.N.
Title:   The reaction of formyl radical with chlorine atom
Journal:   Chem. Phys. Lett.
Volume:   386
Page(s):   384 - 389
Year:   2004
Reference type:   Journal article
Squib:   2004QU/DON384-389

Reaction:   HCO + ClCO + HCl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Combined experimental and computational study of the reaction of CHO + Cl -> CO + HCl. Chlorine atoms produced by 248 nm photolysis of PCl3. CHO produced by reaction CH2O+Cl->CHO+HCl. Vibrationally excited CO detected using time-resolved infrared emission. Results consistent with only single channel fo CO formation. Combined with ab initio calculations, results suggest that channel is a combination/elimination, CHO+Cl -> CHCl(O)* -> CO + HCl, rather than simple abstraction.

No rate constants reported. Energies given here are based on CCSD(T)/6-311++G(d,p) energies using B3LYP/6-311++G(d,p) geometries.

CHO + Cl -> CHCl(O) no barrier Hrxn = -75.4 kcal/mol
CHCl(O) -> CO + HCl Ea = 40 kcal/mol Hrxn = -10.3 kcal/mol

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